methyl 3-oxo-3-(1-propyl-1H-pyrazol-4-yl)propanoate

• ChemBase ID: 62822
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: c1(cn(nc1)CCC)C(=O)CC(=O)OC
• Canonical SMILES: CCCn1ncc(c1)C(=O)CC(=O)OC
• InChI: InChI=1S/C10H14N2O3/c1-3-4-12-7-8(6-11-12)9(13)5-10(14)15-2/h6-7H,3-5H2,1-2H3
• InChIKey: GHBCJQJUHPJYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3-(1-propyl-1H-pyrazol-4-yl)propanoate
• IUPAC Traditional name: methyl 3-oxo-3-(1-propylpyrazol-4-yl)propanoate
• Synonyms: 3-Oxo-3-(1-propyl-1H-pyrazol-4-yl)-propionic acid methyl ester

Database IDs

• MDL Number: MFCD15143183
• PubChem SID: 162028561
• PubChem CID: 46949971

CALCULATED PROPERTIES

• Acid pKa: 10.304235
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8761813
• LogD (pH = 7.4): 0.87566525
• Log P: 0.8762062
• Molar Refractivity: 65.75 cm^3
• Polarizability: 20.828482 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false